N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 481972
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc3c(OCCO3)cc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26FN3O2/c1-24(2)12-20(26-14-16-6-7-22-23(10-16)30-9-8-29-22)19-15-27-28(21(19)13-24)18-5-3-4-17(25)11-18/h3-7,10-11,15,20,26H,8-9,12-14H2,1-2H3
• InChIKey: TXGDLBMRSIZBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.65

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4580247
• LogD (pH = 7.4): 3.090457
• Log P: 4.3376737
• 摩尔折射率: 114.6911 cm^3
• 极化性: 44.558758 Å^3
• 极化表面积: 48.31 Å^2